methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

C19H16ClN5O2 — CID 19916285

IUPACmethyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCn1nccc1-c1cc(C(=O)OC)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C19H16ClN5O2/c1-3-24-16(8-9-21-24)15-10-17(19(26)27-2)25-18(23-15)14(11-22-25)12-4-6-13(20)7-5-12/h4-11H,3H2,1-2H3
InChIKeyOQAKFBQZDVLNHK-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.72
Rot. Bonds4

About methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 19916285) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID19916285
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Namemethyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCn1nccc1-c1cc(C(=O)OC)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C19H16ClN5O2/c1-3-24-16(8-9-21-24)15-10-17(19(26)27-2)25-18(23-15)14(11-22-25)12-4-6-13(20)7-5-12/h4-11H,3H2,1-2H3
InChIKeyOQAKFBQZDVLNHK-UHFFFAOYSA-N
XLogP3.72
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 19916285) is methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCn1nccc1-c1cc(C(=O)OC)n2ncc(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is OQAKFBQZDVLNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-3-24-16(8-9-21-24)15-10-17(19(26)27-2)25-18(23-15)14(11-22-25)12-4-6-13(20)7-5-12/h4-11H,3H2,1-2H3.
What are the key properties of methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 19916285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).